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BioLiP

PDB CCD ID: 6JA
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N3 O3 Se
InChI: InChI=1S/C9H11N3O3Se/c1-2-9(3-4-16-5-10)6(13)11-8(15)12-7(9)14/h2-4H2,1H3,(H2,11,12,13,14,15)
InChIKey: LFTCFIKEJOPJTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC1(C(=O)NC(=O)NC1=O)CC[Se]C#N
CACTVS 3.385CCC1(CC[Se]C#N)C(=O)NC(=O)NC1=O
Name:2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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